1-[(2-fluorophenyl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 412621
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)CC1)Cc1c(F)cccc1)cccc2C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23FN4O2/c1-15-5-4-10-26-14-18(25-21(15)26)11-24-22(29)17-8-9-20(28)27(13-17)12-16-6-2-3-7-19(16)23/h2-7,10,14,17H,8-9,11-13H2,1H3,(H,24,29)
• InChIKey: AOUOYGABGILRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.544958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1516473
• LogD (pH = 7.4): 1.8322885
• Log P: 1.8568659
• 摩尔折射率: 108.3994 cm^3
• 极化性: 40.73745 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.37
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5